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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Human reliability analysis studies from simulator experiments using Bayesian inference

Probabilistic Safety Assessment (PSA) of complex facilities is performed to arrive at the risk posed by them. PSA also accounts for the contribution of the human errors towards the overall risk through Human Reliability Analysis (HRA) in terms of Human Error Probability (HEP). Human operators are part of the system and do not work in isolation. Their performance is influenced by the context in which the actions are performed. As a result, quantification of HEP requires operator performance data under the given context. Some good sources of operator performance data are plant‘s operation data, simulator data and expert judgement. The plant operation data pertaining to HRA is generally sparse. In this situation, a full scope plant simulator provides a good alternative for operator performance data generation. Many of the currently practiced HRA methods have been developed by combining the empirical evidence with expert judgement and contain a lot of uncertainty in their estimates. Bayesian inference is suitable for updating the prior HRA estimates with the simulator evidence to obtain the posterior HEP. Here, posterior HEP has been calculated for postulated accident scenarios in advanced reactor (first of its kind) at design stage, using plant simulator.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Structure and dynamics of magneto-inertial, differentially rotating laboratory plasmas

We present a detailed characterization of the structure and evolution of differentially rotating plasmas driven on the MAGPIE pulsed-power generator (1.4 MA peak current, 240 ns rise time). The experiments were designed to simulate physics relevant to accretion discs and jets on laboratory scales. A cylindrical aluminium wire array Z pinch enclosed by return posts with an overall azimuthal off-set angle was driven to produce ablation plasma flows that propagate inwards in a slightly off-radial trajectory, injecting mass, angular momentum and confining ram pressure to a rotating plasma column on the axis. However, the plasma is free to expand axially, forming a collimated, differentially rotating axial jet that propagates at ${\approx }100\,{\rm km}\,{\rm s}^{-1}$ . The density profile of the jet corresponds to a dense shell surrounding a low-density core, which is consistent with the centrifugal barrier effect being sustained along the jet's propagation. We show analytically that, as the rotating plasma accretes mass, conservation of mass and momentum implies plasma radial growth scaling as $r \propto t^{1/3}$ . As the characteristic moment of inertia increases, the rotation velocity is predicted to decrease and settle on a characteristic value ${\approx }20\,{\rm km}\,{\rm s}^{-1}$ . We find that both predictions are in agreement with Thomson scattering and optical self-emission imaging measurements.

Valenzuela-Villaseca, V. (ORCID:0000000167721441)↗
DOE OSTI2020

Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance

By including a fraction of exact exchange (EXX), hybrid functionals reduce the self-interaction error in semilocal density functional theory (DFT) and thereby furnish a more accurate and reliable description of the underlying electronic structure in systems throughout biology, chemistry, physics, and materials science. However, the high computational cost associated with the evaluation of all required EXX quantities has limited the applicability of hybrid DFT in the treatment of large molecules and complex condensed-phase materials. To overcome this limitation, we describe a linear-scaling approach that utilizes a local representation of the occupied orbitals (e.g., maximally localized Wannier functions (MLWFs)) to exploit the sparsity in the real-space evaluation of the quantum mechanical exchange interaction in finite-gap systems. In this work, we present a detailed description of the theoretical and algorithmic advances required to perform MLWF-based ab initio molecular dynamics (AIMD) simulations of large-scale condensed-phase systems of interest at the hybrid DFT level. We focus our theoretical discussion on the integration of this approach into the framework of Car–Parrinello AIMD, and highlight the central role played by the MLWF-product potential (i.e., the solution of Poisson’s equation for each corresponding MLWF-product density) in the evaluation of the EXX energy and wave function forces. We then provide a comprehensive description of the exx algorithm implemented in the open-source Quantum ESPRESSO program, which employs a hybrid MPI/OpenMP parallelization scheme to efficiently utilize the high-performance computing (HPC) resources available on current- and next-generation supercomputer architectures. Furthermore, this is followed by a critical assessment of the accuracy and parallel performance (e.g., strong and weak scaling) of this approach when AIMD simulations of liquid water are performed in the canonical (NVT) ensemble. With access to HPC resources, we demonstrate that exx enables hybrid DFT-based AIMD simulations of condensed-phase systems containing 500–1000 atoms (e.g., (H₂O)₂₅₆) with a wall time cost that is comparable to that of semilocal DFT. In doing so, exx takes us one step closer to routinely performing AIMD simulations of complex and large-scale condensed-phase systems for sufficiently long time scales at the hybrid DFT level of theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Observation of the Fluctuation Spin Hall Effect in a Low-Resistivity Antiferromagnet

The spin Hall effect (SHE) can generate a pure spin current by an electric current, which is promisingly used to electrically control magnetization. To reduce the power consumption of this control, a giant spin Hall angle (SHA) in the SHE is desired in low-resistivity systems for practical applications. Here, critical spin fluctuation near the antiferromagnetic (AFM) phase transition in chromium (Cr) is proven to be an effective mechanism for creating an additional part of the SHE, named the fluctuation spin Hall effect. Further, the SHA is significantly enhanced when the temperature approaches the Néel temperature (T N ) of Cr and has a peak value of -0.36 near T N . This value is higher than the room-temperature value by 153% and leads to a low normalized power consumption among known spin–orbit torque materials. This study demonstrates the critical spin fluctuation as a prospective way to increase the SHA and enriches the AFM material candidates for spin–orbitronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Capturing Secondary Kinetic Instabilities in Three‐Dimensional Dayside Reconnection Using an Improved Gradient‐Based Closure

Magnetic reconnection is a highly dynamic process that excites a wide variety of kinetic waves and instabilities. Transverse current sheet instabilities such as the lower-hybrid drift and secondary drift-kink instabilities in particular have been shown by kinetic simulations to modify the reconnection and introduce significant turbulence and mixing to the reconnection layer. Past studies using the ten-moment fluid model to capture important kinetic physics such as the electron inertia and full representation of the pressure tensor proved advantageous to a two-fluid representation of reconnection, but the model struggled when using a local relaxation closure for the heat flux to replicate the current sheet instabilities and subsequent mixing seen in kinetic simulations. This work uses the Gkeyll software framework to perform simulations of asymmetric reconnection based on the 16 October 2015 MMS crossing of a diffusion region, the Burch event. An improved gradient-based heat flux closure is implemented, showing significant improvement in secondary kinetic instabilities that grow in the current sheet. These instabilities generate turbulence which leads to growth of secondary magnetic islands and flux ropes.

Bradshaw, K. [Princeton University, NJ (United Sta↗
DOE OSTI2022

Efficient conversion of low-concentration nitrate sources into ammonia on a Ru-dispersed Cu nanowire electrocatalyst

We report electrochemically converting nitrate ions, a widely distributed nitrogen source in industrial wastewater and polluted groundwater, into ammonia represents a sustainable route for both wastewater treatment and ammonia generation. However, it is currently hindered by low catalytic activities, especially under low nitrate concentrations. Here we report a high-performance Ru-dispersed Cu nanowire catalyst that delivers an industrial-relevant nitrate reduction current of 1 A cm –2 while maintaining a high NH 3 Faradaic efficiency of 93%. More importantly, this high nitrate-reduction catalytic activity enables over a 99% nitrate conversion into ammonia, from an industrial wastewater level of 2,000 ppm to a drinkable water level <50 ppm, while still maintaining an over 90% Faradaic efficiency. Coupling the nitrate reduction effluent stream with an air stripping process, we successfully obtained high purity solid NH 4 Cl and liquid NH 3 solution products, which suggests a practical approach to convert wastewater nitrate into valuable ammonia products. Density functional theory calculations reveal that the highly dispersed Ru atoms provide active nitrate reduction sites and the surrounding Cu sites can suppress the main side reaction, the hydrogen evolution reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Controlling polarization of spintronic THz emitter by remanent magnetization texture

Terahertz (THz) sciences and technologies have contributed to a rapid development of a wide range of applications and expanded the frontiers in fundamental science. Spintronic terahertz emitters offer conceptual advantages since the spin orientation in the magnetic layer can be easily controlled either by the externally applied magnetic field or by the internal magnetic field distribution determined by the specific shape of the magnetic elements. Here, we report a switchable terahertz source based on micropatterned magnetic heterostructures driven by femtosecond laser pulses. We show that the precise tunability of the polarization state is facilitated by the underlying magnetization texture of the magnetic layer that is dictated by the shape of the microstructure. These results also reveal the underlying physical mechanisms of a nonuniform magnetization state on the generation of ultrafast spin currents in the magnetic heterostructures. Our findings indicate that the emission of the linearly polarized THz waves can be switched on and off by saturating the sample using a biasing magnetic field, opening fascinating perspectives for integrated on-chip THz devices with wide-ranging potential applications.

Wu, Weipeng↗
DOE OSTI2022

AC compensation of 3D magnetic diagnostic signals in DIII-D and National Spherical Torus Experiment-Upgrade (NSTX-U) for real-time application

A time domain algorithm has been developed to remove the vacuum pickup generated by both coil current (DC) and induced vessel current (AC) in real time from three dimensional (3D) magnetic diagnostic signals in the National Spherical Torus Experiment-Upgrade (NSTX-U) and DIII-D tokamaks. The possibility of detecting 3D plasma perturbations in real time is essential in modern and future tokamaks to avoid and control MHD instabilities. The presence of vacuum field pickup, due to toroidally asymmetric (3D) coils or to misalignment between sensors and axisymmetric (2D) coils, pollutes the measured plasma 3D field, making the detection of the magnetic field produced by the plasma challenging. Although the DC coupling between coils and sensors can be easily calculated and removed, the AC part is more difficult. Here, an algorithm based on a layered low-pass filter approach for the AC compensation and its application for DIII-D and NSTX-U data is presented, showing that this method reduces the vacuum pickup to the noise level. Comparison of plasma response measurements with and without vacuum compensation shows that accurate mode locking detection and plasma response identification require precise AC and DC compensations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Review of radiation-induced defects in GaAs

Radiation-resilient optoelectronic materials are highly desired in space and nuclear applications, and understanding the relevant defects and electronic processes in those materials is crucial for both current and next-generation applications. GaAs is a prototypical semiconductor that serves as a foundational system for describing and understanding optoelectronic devices. In this review, both experimental studies and molecular dynamics (MD) simulations of irradiated GaAs are reviewed, with particular emphasis on the deep-level transient spectroscopy, irradiation-induced amorphization zones, and MD predictions of damage structures. The MD results are also compared to predictions of the non-ionized energy-loss model. Recent theoretical studies, in particular, density functional theory based calculations on the simple intrinsic defects and defect clusters in GaAs, are also reviewed. These defects have an important role in dictating the evolution of GaAs in radiation damage environments, as they impact the coupled dynamics of charge carriers. Finally, possible gaps and challenges toward the general understanding of defect evolution in GaAs are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Atomistic measurement and modeling of intrinsic fracture toughness of two-dimensional materials

Quantifying the intrinsic mechanical properties of two-dimensional (2D) materials is essential to predict the long-term reliability of materials and systems in emerging applications ranging from energy to health to next-generation sensors and electronics. Currently, measurements of fracture toughness and identification of associated atomistic mechanisms remain challenging. Herein, we report an integrated experimental–computational framework in which in-situ high-resolution transmission electron microscopy (HRTEM) measurements of the intrinsic fracture energy of monolayer MoS 2 and MoSe 2 are in good agreement with atomistic model predictions based on an accurately parameterized interatomic potential. Changes in crystalline structures at the crack tip and crack edges, as observed in in-situ HRTEM crack extension tests, are properly predicted. Such a good agreement is the result of including large deformation pathways and phase transitions in the parameterization of the inter-atomic potential. The established framework emerges as a robust approach to determine the predictive capabilities of molecular dynamics models employed in the screening of 2D materials, in the spirit of the materials genome initiative. Moreover, it enables device-level predictions with superior accuracy (e.g., fatigue lifetime predictions of electro- and opto-electronic nanodevices).

Zhang, Xu↗
DOE OSTI2021

Preface to the JPCM special issue on intense radiation sources in condensed matter and materials physics

This special issue is designed to honour the contributions of our colleague Neville Greaves who was among the first to apply newly-available synchrotron x-ray techniques to study the synthesis, structures and properties of advanced materials [1, 2]. His wide ranging work on ceramics, glasses and nanomaterials was celebrated in a recent issue of the J. Non-Cryst. Solids [3]. Neville's contributions to synchrotron research, highlighted here, focussed on design and construction of new beamline capabilities and sample environments to probe materials under different physical and chemical conditions, integrating various techniques to obtain complementary data on structure and bonding. The innovative nature of his work is illustrated by his studies of liquids and glasses, where he incorporated aerodynamic levitation into these experimental techniques, using both synchrotron x-ray and neutron beams to probe the structural transformations and dynamics combined with molecular dynamics simulations to study atomic scale organisation. His work has had a major impact on fundamental condensed matter physics and chemistry as well as applied materials science; and in this issue, we present contributions from colleagues using and developing new experimental techniques at current and next-generation synchrotron, neutron and free-electron laser sources and in their own laboratories, that probe the fundamental physics, chemistry and functional properties of novel materials and processes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Elimination of MHD current sheets by modifications to the plasma wall in a fixed boundary model

Models of magnetohydrodynamic (MHD) equilibia that for computational convenience assume the existence of a system of nested magnetic flux surfaces tend to exhibit singular current sheets. These sheets are located on resonant flux surfaces that are associated with rational values of the rotational transform. We study the possibility of eliminating these singularities by suitable modifications of the plasma boundary, which we prescribe in a fixed boundary setting. We find that relatively straightforward iterative procedures can be used to eliminate weak current sheets that are generated at resonant flux surfaces by the nonlinear interactions of resonating wall harmonics. These types of procedures may prove useful in the design of fusion devices with configurations that enjoy improved stability and transport properties.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

New physics searches at kaon and hyperon factories

Rare meson decays are among the most sensitive probes of both heavy and light new physics. Among them, new physics searches using kaons benefit from their small total decay widths and the availability of very large datasets. On the other hand, useful complementary information is provided by hyperon decay measurements. We summarize the relevant phenomenological models and the status of the searches in a comprehensive list of kaon and hyperon decay channels. We identify new search strategies for under-explored signatures, and demonstrate that the improved sensitivities from current and next-generation experiments could lead to a qualitative leap in the exploration of light dark sectors.

NA62 experiment↗
DOE OSTI2020

Overview of lithium injection and flowing liquid lithium results from the US–China collaboration on EAST

A multi-institutional team consisting of national labs and universities has been conducting research to understand and control the plasma-material interface (PMI) to improve long pulse discharge control and performance in the EAST device in Hefei, China. One particular focus of the group has been to evaluate the performance of different plasma-facing component (PFC) technologies and materials, particularly lithium. Flowing liquid lithium PFC technologies are currently into their third generation of development and deployment in EAST, demonstrating recycling control and mitigation of edge-localized modes (ELMs). A lithium powder dropper has also been used to control ELMs while a lithium granule injector has demonstrated ELM triggering and pacing. To support this work, the facilities at the Center for Plasma Material Interactions such as HIDRA are being commissioned and utilized to develop/test the technologies before deployment on EAST. This paper will present a summary of the collaborative lithium PMI program on EAST.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Effects of collisional ion orbit loss on neoclassical tokamak radial electric fields

We report that ion orbit loss is considered important for generating the radially inward electric field E r in a tokamak edge plasma. In particular, this effect is emphasized in diverted tokamaks with a magnetic X point. In neoclassical equilibria, Coulomb collisions can scatter ions onto loss orbits and generate a radially outward current, which in steady state is balanced by the radially inward current from viscosity. To quantitatively measure this loss-orbit current in an edge pedestal, an ion-orbit-flux diagnostic has been implemented in the axisymmetric version of the gyrokinetic particle-in-cell code XGC. As the first application of this diagnostic, a neoclassical DIII-D H-mode plasma is studied using gyrokinetic ions and adiabatic electrons. The validity of the diagnostic is demonstrated by studying the collisional relaxation of E r in the core. After this demonstration, the loss-orbit current is numerically measured in the edge pedestal in quasisteady state. In this plasma, it is found that the radial electric force on ions from E r approximately balances the ion radial pressure gradient in the edge pedestal, with the radial force from the plasma flow term being a minor component. The effect of orbit loss on E r is found to be only mild.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Resilience of High-Efficiency CdSeTe:As and CdSeTe:Cu Solar Cells to Proton Irradiation

Power generation in space is currently dominated by expensive III-V multi-junction photovoltaic (PV) devices and cheap crystalline silicon (c-Si) PV devices. Both of these technologies degrade rapidly in proton-radiation-rich space environments, such as the Van Allen belt. The present study of cadmium selenide telluride- (CdSeTe-) based PV devices exposed to 150-to-1500 keV proton irradiation with fluences up to 9 x 1013 cm-2 reveal a more radiation-hard alternative to III-V and c-Si PV technologies. We report on measurement and analysis of current density vs voltage (JV), external quantum efficiency (EQE), external radiative efficiency, and capacitance vs voltage (CV) characteristics. JV characteristics of As-doped CdSeTe devices show 80% remaining power conversion efficiency (PCE) relative to unexposed controls when exposed to 650 keV protons at a fluence of 1012 cm-2. Under these same irradiation conditions, Cu-doped CdSeTe devices demonstrate an even better 95% PCE retention compared with unirradiated control devices. Evidence of radiation-induced absorber p-type doping compensation is observed in the glass-side EQE at 0 V and CV characteristics of most of the irradiated CdSeTe:As devices, but clear compensation is evident only for the most heavily irradiated CdSeTe:Cu devices. Elevated blue-green photocurrent in the film-side 0 V EQE suggests a buried junction in the most heavily irradiated CdSeTe:As devices. Although CdSeTe:Cu devices are the more resilient of the CdSeTe structures, both CdSeTe-based technologies are radiation-hard when compared to c-Si and III-V multi-junction PV.

14 SOLAR ENERGY↗
DOE OSTI2023

Material Effects on Electron-Capture Decay in Cryogenic Sensors

Several current searches for physics beyond the standard model are based on measuring the electron-capture (EC) decay of radionuclides implanted into cryogenic high-resolution sensors. The sensitivity of these experiments has already reached the level where systematic effects related to atomic state energy changes from the host material are a limiting factor. One example is a neutrino mass study based on the nuclear EC decay of 7 Be to 7 Li inside cryogenic Ta-based sensors. Here, to understand the material effects at the required level, we use density-functional theory to model the electronic structure of lithium atoms in different atomic environments of the polycrystalline Ta absorber film. The calculations reveal that the Li 1s binding energies can vary by more than 2 eV due to insertion at different lattice sites, at grain boundaries, in disordered Ta, and in the vicinity of various impurities. However, the total range of Li 1s shifts does not exceed 4 eV, even for extreme amorphous disorder. Furthermore, when investigating the effects on the Li 2s levels, we find broadening of more than 5 eV due to hybridization with the Ta band structure. Material effects are shown to contribute significantly to peak broadening in Ta-based sensors that are used to search for physics beyond the standard model in the EC decay of 7 Be, but they do not explain the full extent of observed broadening. Understanding these in-medium effects will be required for current- and future-generation experiments that observe low-energy radiation from the EC decay of implanted isotopes to evaluate potential limitations on the measurement sensitivity.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Higgs troika for baryon asymmetry

To explain the baryon asymmetry of the Universe, we extend the Standard Model (SM) with two additional Higgs doublets with small vacuum expectation values. The additional Higgs fields interact with SM fermions through complex Yukawa couplings, leading to new sources of $CP$ violation. We propose a simple flavor model with $\mathcal{O}$(1) or less Yukawa couplings for quarks and charged leptons, consistent with current flavor constraints. To generate neutrino masses and the baryon asymmetry, right-handed neutrinos in the ~ 0.1 - 10 TeV range couple to the "Higgs Troika." The new Higgs doublet masses are at or above the TeV scale, allowing for asymmetric decays into SM lepton doublets and right-handed neutrinos. The asymmetry in lepton doublets is then processed into a baryon asymmetry, similar to leptogenesis. Since the masses of the new fields could be near the TeV scale, there is potentially a rich high energy collider phenomenology, including observable deviations in the 125 GeV Higgs decay into muons and taus, as well as detectable low energy signals such as the electron EDM or $µ → eγ$. Hence, this is in principle a testable model for generation of baryon asymmetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗